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BioLiP

PDB CCD ID: LQP
Number of entries in BioLiP: 1
Chemical formula: C10 H15 F2 N O2
InChI: InChI=1S/C10H15F2NO2/c11-10(12)15-6-9(14)13-4-7-2-1-3-8(7)5-13/h7-8,10H,1-6H2/t7-,8+
InChIKey: GFKMUMPBDKROCT-OCAPTIKFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C[C@@H]2CN(C[C@@H]2C1)C(=O)COC(F)F
CACTVS 3.385FC(F)OCC(=O)N1C[CH]2CCC[CH]2C1
ACDLabs 12.01FC(F)OCC(=O)N1CC2CCCC2C1
CACTVS 3.385FC(F)OCC(=O)N1C[C@H]2CCC[C@H]2C1
OpenEye OEToolkits 2.0.7C1CC2CN(CC2C1)C(=O)COC(F)F
Name:2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one
ZINC: ZINC000336116231
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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